propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C56H75ClN5O27P3 — CID 159449687

About propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 159449687) has the molecular formula C56H75ClN5O27P3 and a molecular weight of 1378.60 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• PubChem CID: 159449687
• Molecular Formula: C56H75ClN5O27P3
• Molecular Weight: 1378.60 g/mol
• Exact Mass: 1377.36
• IUPAC Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• SMILES: CC(C)OC(=O)CCCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(C#N)[C@@H]2O1.CC(C)OC(=O)CCCO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)CCCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(C#N)[C@@H]2O1
• InChI: InChI=1S/2C19H25N2O9P.C18H25ClNO9P/c2*1-12(2)28-16(24)5-4-8-26-31(25)27-10-14-17(30-31)19(3,11-20)18(29-14)21-7-6-13(22)9-15(21)23;1-11(2)27-15(23)5-4-8-25-30(24)26-10-13-16(29-30)18(3,19)17(28-13)20-7-6-12(21)9-14(20)22/h2*6-7,12,14,17-18H,4-5,8-10H2,1-3H3;6-7,11,13,16-17H,4-5,8-10H2,1-3H3/t14-,17-,18-,19-,31?;14-,17-,18-,19-,31-;13-,16-,17-,18-,30+/m111/s1
• InChIKey: LTFDCWIISWYBKY-BRUTVWHTSA-N
• XLogP: 5.95
• TPSA: 400.59 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 159449687) is propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is CC(C)OC(=O)CCCOP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(C#N)[C@@H]2O1.CC(C)OC(=O)CCCO[P@@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(Cl)[C@@H]2O1.CC(C)OC(=O)CCCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(C#N)[C@@H]2O1.

What is the InChIKey of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The InChIKey is LTFDCWIISWYBKY-BRUTVWHTSA-N. The full InChI is InChI=1S/2C19H25N2O9P.C18H25ClNO9P/c2*1-12(2)28-16(24)5-4-8-26-31(25)27-10-14-17(30-31)19(3,11-20)18(29-14)21-7-6-13(22)9-15(21)23;1-11(2)27-15(23)5-4-8-25-30(24)26-10-13-16(29-30)18(3,19)17(28-13)20-7-6-12(21)9-14(20)22/h2*6-7,12,14,17-18H,4-5,8-10H2,1-3H3;6-7,11,13,16-17H,4-5,8-10H2,1-3H3/t14-,17-,18-,19-,31?;14-,17-,18-,19-,31-;13-,16-,17-,18-,30+/m111/s1.

What are the key properties of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 1378.60 g/mol, XLogP of 5.95, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 159449687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).